(E)-N-[(E)-N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide

C19H20N4O3 — CID 135976600

IUPAC(E)-N-[(E)-N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
SMILESCOc1ccc(/C=N/N=C(\N)NC(=O)/C=C/c2ccccc2)cc1OC
InChIInChI=1S/C19H20N4O3/c1-25-16-10-8-15(12-17(16)26-2)13-21-23-19(20)22-18(24)11-9-14-6-4-3-5-7-14/h3-13H,1-2H3,(H3,20,22,23,24)/b11-9+,21-13+
InChIKeyMWYULYBHCHNKLF-TXLOLLTHSA-N
MW352.39 g/mol
LogP2.18
Rot. Bonds6

About (E)-N-[(E)-N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide

(E)-N-[(E)-N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide (PubChem CID 135976600) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is (E)-N-[(E)-N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
PubChem CID135976600
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name(E)-N-[(E)-N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
SMILESCOc1ccc(/C=N/N=C(\N)NC(=O)/C=C/c2ccccc2)cc1OC
InChIInChI=1S/C19H20N4O3/c1-25-16-10-8-15(12-17(16)26-2)13-21-23-19(20)22-18(24)11-9-14-6-4-3-5-7-14/h3-13H,1-2H3,(H3,20,22,23,24)/b11-9+,21-13+
InChIKeyMWYULYBHCHNKLF-TXLOLLTHSA-N
XLogP2.18
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-Dimethoxybenzaldehyde (4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)hydrazone
CID 135454477
2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 135857459
2-[N'-(3,4-Dimethoxy-benzylidene)-hydrazino]-6-methyl-pyrimidin-4-ol
CID 135464619
Caracasanamide
CID 6443666
1-[(E)-(3-methoxy-4-phenoxy-phenyl)methyleneamino]guanidine
CID 9575513
(E)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylprop-2-enamide
CID 66572437
3-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-4H-[1,2,4]triazin-5-one
CID 135469036
(E)-N-[(E)-N'-[(E)-(4-fluorophenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 135976610
(E)-N-[N-[(Z)-(4-fluorophenyl)methyleneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 136195489
(E)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)prop-2-enamide
CID 145964625
(E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 135976609
(E)-N-[(E)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 135976611

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(E)-N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide (CID 135976600) is (E)-N-[(E)-N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(E)-N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(E)-N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide is COc1ccc(/C=N/N=C(\N)NC(=O)/C=C/c2ccccc2)cc1OC.
What is the InChIKey of (E)-N-[(E)-N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide?
The InChIKey is MWYULYBHCHNKLF-TXLOLLTHSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-25-16-10-8-15(12-17(16)26-2)13-21-23-19(20)22-18(24)11-9-14-6-4-3-5-7-14/h3-13H,1-2H3,(H3,20,22,23,24)/b11-9+,21-13+.
What are the key properties of (E)-N-[(E)-N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide?
(E)-N-[(E)-N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide has a molecular weight of 352.39 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 135976600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).